MMsINC Database Search


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MMsINC code: MMs03152639

Type: Neutral
Formula: C₁₁H₁₅NO₄

SMILES:

O(C)c1cc(ccc1OC)C(N)C(OC)=O

InChI:

InChI=1/C11H15NO4/c1-14-8-5-4-7(6-9(8)15-2)10(12)11(13)16-3/h4-6,10H,12H2,1-3H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6959 kcal/mol

Physical Properties
Molecular Weight: 225.244 g/mol	logS: -1.55873	SlogP: 0.9721	Reactive groups: 0

Topological Properties
Globularity: 0.213985	Sterimol/B1: 2.5353	Sterimol/B2: 3.02314	Sterimol/B3: 5.23005
Sterimol/B4: 7.09823	Sterimol/L: 13.0572

Surface and Volume Properties
Accessible surface: 457.718	Positive charged surface: 365.553	Negative charged surface: 92.165	Volume: 217.25
Hydrophobic surface: 351.581	Hydrophilic surface: 106.137

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.